1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

C43H39FN10O4 — CID 159632775

IUPAC1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cnn1-c1ccc(C#N)cc1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@@H]4CNCCO4)cc3)cn2)c(F)c1
InChIInChI=1S/C22H21N5O2.C21H18FN5O2/c1-15-20(13-25-27(15)19-8-2-16(12-23)3-9-19)22(28)26-18-6-4-17(5-7-18)21-14-24-10-11-29-21;22-18-9-14(10-23)1-6-19(18)27-13-16(11-25-27)21(28)26-17-4-2-15(3-5-17)20-12-24-7-8-29-20/h2-9,13,21,24H,10-11,14H2,1H3,(H,26,28);1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t21-;20-/m10/s1
InChIKeyMPILZBKZHUGURF-VZEGLQJZSA-N
MW778.85 g/mol
LogP5.76
Rot. Bonds8

About 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 159632775) has the molecular formula C43H39FN10O4 and a molecular weight of 778.85 g/mol. Its IUPAC name is 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
PubChem CID159632775
Molecular FormulaC43H39FN10O4
Molecular Weight778.85 g/mol
Exact Mass778.31
IUPAC Name1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cnn1-c1ccc(C#N)cc1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@@H]4CNCCO4)cc3)cn2)c(F)c1
InChIInChI=1S/C22H21N5O2.C21H18FN5O2/c1-15-20(13-25-27(15)19-8-2-16(12-23)3-9-19)22(28)26-18-6-4-17(5-7-18)21-14-24-10-11-29-21;22-18-9-14(10-23)1-6-19(18)27-13-16(11-25-27)21(28)26-17-4-2-15(3-5-17)20-12-24-7-8-29-20/h2-9,13,21,24H,10-11,14H2,1H3,(H,26,28);1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t21-;20-/m10/s1
InChIKeyMPILZBKZHUGURF-VZEGLQJZSA-N
XLogP5.76
TPSA183.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.85
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (CID 159632775) is 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cnn1-c1ccc(C#N)cc1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@@H]4CNCCO4)cc3)cn2)c(F)c1.
What is the InChIKey of 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is MPILZBKZHUGURF-VZEGLQJZSA-N. The full InChI is InChI=1S/C22H21N5O2.C21H18FN5O2/c1-15-20(13-25-27(15)19-8-2-16(12-23)3-9-19)22(28)26-18-6-4-17(5-7-18)21-14-24-10-11-29-21;22-18-9-14(10-23)1-6-19(18)27-13-16(11-25-27)21(28)26-17-4-2-15(3-5-17)20-12-24-7-8-29-20/h2-9,13,21,24H,10-11,14H2,1H3,(H,26,28);1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t21-;20-/m10/s1.
What are the key properties of 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 778.85 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-(4-cyanophenyl)-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 159632775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).